TY  - JOUR
AU  - Scharbert, Lara
AU  - Strodel, Birgit
TI  - Innovative strategies for modeling peptide–protein interactions and rational peptide drug design
JO  - Current opinion in structural biology
VL  - 93
SN  - 0959-440X
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - FZJ-2025-02991
SP  - 103083 -
PY  - 2025
AB  - This review highlights cutting-edge techniques for modeling peptide–protein interactions and advancing computer-aided peptide–drug design. We examine significant progress in generating peptide poses through docking and artificial intelligence (AI), assessing peptide flexibility via enhanced molecular dynamics simulations, and analyzing binding interactions through free energy calculations. Additionally, we discuss how these insights can inform the rational design of therapeutic peptides by utilizing free energy metrics and strategic modifications to enhance their binding affinity and therapeutic potential. Looking forward, further integrating AI will be crucial for optimizing peptide design and enhancing drug development efforts.
LB  - PUB:(DE-HGF)16
C6  - 40570517
UR  - <Go to ISI:>//WOS:001523231900001
DO  - DOI:10.1016/j.sbi.2025.103083
UR  - https://juser.fz-juelich.de/record/1043697
ER  -